data_D7Z # _chem_comp.id D7Z _chem_comp.name "PtCl2(1(R),2(R)-DACH)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H12 Cl2 N2 Pt" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-08 _chem_comp.pdbx_modified_date 2018-11-23 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 378.157 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D7Z _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6FFK _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal D7Z C3 C1 C 0 1 N N N -5.281 -17.234 -31.048 3.170 -0.066 -1.470 C3 D7Z 1 D7Z C6 C2 C 0 1 N N N -2.746 -18.222 -32.290 3.151 -0.005 1.465 C6 D7Z 2 D7Z N1 N1 N 0 1 N N N -1.873 -15.888 -32.141 0.712 -0.277 1.557 N1 D7Z 3 D7Z C1 C3 C 0 1 N N R -2.827 -16.865 -31.581 1.919 -0.431 0.665 C1 D7Z 4 D7Z C2 C4 C 0 1 N N R -4.242 -16.280 -31.649 1.904 0.282 -0.684 C2 D7Z 5 D7Z C4 C5 C 0 1 N N N -5.215 -18.625 -31.700 4.399 0.367 -0.669 C4 D7Z 6 D7Z C5 C6 C 0 1 N N N -3.793 -19.210 -31.752 4.415 -0.359 0.677 C5 D7Z 7 D7Z N2 N2 N 0 1 N N N -4.257 -14.950 -31.008 0.716 -0.020 -1.579 N2 D7Z 8 D7Z PT8 PT1 PT 0 0 N N N -2.499 -14.057 -31.513 -0.721 -0.007 0.000 PT8 D7Z 9 D7Z CL1 CL1 CL 0 0 N Y N -3.270 -11.899 -30.719 -1.844 2.062 0.168 CL1 D7Z 10 D7Z H1 H1 H 0 1 N N N -5.091 -17.336 -29.969 3.207 -1.142 -1.641 H1 D7Z 11 D7Z H2 H2 H 0 1 N N N -6.285 -16.813 -31.205 3.158 0.455 -2.428 H2 D7Z 12 D7Z H3 H3 H 0 1 N N N -2.918 -18.072 -33.366 3.119 1.071 1.636 H3 D7Z 13 D7Z H4 H4 H 0 1 N N N -1.743 -18.646 -32.134 3.161 -0.526 2.422 H4 D7Z 14 D7Z H5 H5 H 0 1 N N N -0.950 -16.073 -31.804 0.531 -1.126 2.072 H5 D7Z 15 D7Z H6 H6 H 0 1 N N N -2.580 -17.025 -30.521 2.030 -1.495 0.456 H6 D7Z 16 D7Z H7 H7 H 0 1 N N N -4.493 -16.149 -32.712 1.908 1.357 -0.500 H7 D7Z 17 D7Z H8 H8 H 0 1 N N N -5.853 -19.311 -31.123 5.302 0.118 -1.226 H8 D7Z 18 D7Z H9 H9 H 0 1 N N N -5.597 -18.546 -32.728 4.363 1.443 -0.500 H9 D7Z 19 D7Z H10 H10 H 0 1 N N N -3.804 -20.096 -32.404 5.294 -0.054 1.245 H10 D7Z 20 D7Z H11 H11 H 0 1 N N N -3.501 -19.508 -30.734 4.447 -1.436 0.509 H11 D7Z 21 D7Z H12 H12 H 0 1 N N N -5.029 -14.411 -31.345 0.549 0.736 -2.227 H12 D7Z 22 D7Z CL2 CL2 CL 0 0 N Y N ? ? ? -2.228 -1.817 -0.149 CL2 D7Z 23 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal D7Z C3 C2 SING N N 1 D7Z C3 C4 SING N N 2 D7Z C6 C1 SING N N 3 D7Z C6 C5 SING N N 4 D7Z N1 C1 SING N N 5 D7Z N1 PT8 SING N N 6 D7Z C1 C2 SING N N 7 D7Z C2 N2 SING N N 8 D7Z C4 C5 SING N N 9 D7Z N2 PT8 SING N N 10 D7Z PT8 CL1 SING N N 11 D7Z C3 H1 SING N N 12 D7Z C3 H2 SING N N 13 D7Z C6 H3 SING N N 14 D7Z C6 H4 SING N N 15 D7Z N1 H5 SING N N 16 D7Z C1 H6 SING N N 17 D7Z C2 H7 SING N N 18 D7Z C4 H8 SING N N 19 D7Z C4 H9 SING N N 20 D7Z C5 H10 SING N N 21 D7Z C5 H11 SING N N 22 D7Z N2 H12 SING N N 23 D7Z PT8 CL2 SING N N 24 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor D7Z InChI InChI 1.03 "InChI=1S/C6H12N2.2ClH.Pt/c7-5-3-1-2-4-6(5)8;;;/h5-8H,1-4H2;2*1H;/q-2;;;+4/p-2/t5-,6-;;;/m1.../s1" D7Z InChIKey InChI 1.03 UUERTZXRKZEANK-SKSSAGQDSA-L D7Z SMILES_CANONICAL CACTVS 3.385 "Cl[Pt]1(Cl)N[C@@H]2CCCC[C@H]2N1" D7Z SMILES CACTVS 3.385 "Cl[Pt]1(Cl)N[CH]2CCCC[CH]2N1" D7Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1CC[C@@H]2[C@@H](C1)N[Pt](N2)(Cl)Cl" D7Z SMILES "OpenEye OEToolkits" 2.0.6 "C1CCC2C(C1)N[Pt](N2)(Cl)Cl" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier D7Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{R},6~{R})-8,8-bis(chloranyl)-7,9-diaza-8$l^{4}-platinabicyclo[4.3.0]nonane" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site D7Z "Create component" 2018-01-08 EBI D7Z "Modify leaving atom flag" 2018-01-08 EBI D7Z "Initial release" 2018-11-28 RCSB #